2-(1,3-benzodioxol-5-yl)-4-(4-methoxy-3-methylphenyl)-4-oxobutanenitrile

C19H17NO4 — CID 10336303

IUPAC2-(1,3-benzodioxol-5-yl)-4-(4-methoxy-3-methylphenyl)-4-oxobutanenitrile
SMILESCOc1ccc(C(=O)CC(C#N)c2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C19H17NO4/c1-12-7-14(4-5-17(12)22-2)16(21)8-15(10-20)13-3-6-18-19(9-13)24-11-23-18/h3-7,9,15H,8,11H2,1-2H3
InChIKeyXLUGSVINMXDOJJ-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.61
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-4-(4-methoxy-3-methylphenyl)-4-oxobutanenitrile

2-(1,3-benzodioxol-5-yl)-4-(4-methoxy-3-methylphenyl)-4-oxobutanenitrile (PubChem CID 10336303) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-(4-methoxy-3-methylphenyl)-4-oxobutanenitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-(4-methoxy-3-methylphenyl)-4-oxobutanenitrile
PubChem CID10336303
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-(4-methoxy-3-methylphenyl)-4-oxobutanenitrile
SMILESCOc1ccc(C(=O)CC(C#N)c2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C19H17NO4/c1-12-7-14(4-5-17(12)22-2)16(21)8-15(10-20)13-3-6-18-19(9-13)24-11-23-18/h3-7,9,15H,8,11H2,1-2H3
InChIKeyXLUGSVINMXDOJJ-UHFFFAOYSA-N
XLogP3.61
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile
CID 10542761
ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-methoxy-3-methylphenyl)-4-oxobutanoate
CID 19363981
4-(4-methoxy-3-methylphenyl)-2-(4-methoxyphenyl)-4-oxobutanoic acid
CID 165348046
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)propanenitrile
CID 82141867
N-[(2,5-dimethoxy-4-methylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110794272
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 94048936
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110793620
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide
CID 42456106
2-(dimethylamino)-1-(4-methoxy-3-methylphenyl)ethanone
CID 82077457
4-(4-methoxyphenyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)butanenitrile
CID 10498394
methyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate
CID 16758971
1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one
CID 150018494

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(4-methoxy-3-methylphenyl)-4-oxobutanenitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(4-methoxy-3-methylphenyl)-4-oxobutanenitrile (CID 10336303) is 2-(1,3-benzodioxol-5-yl)-4-(4-methoxy-3-methylphenyl)-4-oxobutanenitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-(4-methoxy-3-methylphenyl)-4-oxobutanenitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-(4-methoxy-3-methylphenyl)-4-oxobutanenitrile is COc1ccc(C(=O)CC(C#N)c2ccc3c(c2)OCO3)cc1C.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-(4-methoxy-3-methylphenyl)-4-oxobutanenitrile?
The InChIKey is XLUGSVINMXDOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-12-7-14(4-5-17(12)22-2)16(21)8-15(10-20)13-3-6-18-19(9-13)24-11-23-18/h3-7,9,15H,8,11H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-(4-methoxy-3-methylphenyl)-4-oxobutanenitrile?
2-(1,3-benzodioxol-5-yl)-4-(4-methoxy-3-methylphenyl)-4-oxobutanenitrile has a molecular weight of 323.35 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-(4-methoxy-3-methylphenyl)-4-oxobutanenitrile is sourced from PubChem (CID 10336303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).